benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium

C17H21N2S+ — CID 174445897

IUPACbenzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium
SMILESCc1ccccc1C=[N+](C)C.NC(=S)c1ccccc1
InChIInChI=1S/C10H14N.C7H7NS/c1-9-6-4-5-7-10(9)8-11(2)3;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H2,8,9)/q+1;
InChIKeyCSOSMEJHZHUYKU-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.01
Rot. Bonds2

About benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium

benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium (PubChem CID 174445897) has the molecular formula C17H21N2S+ and a molecular weight of 285.44 g/mol. Its IUPAC name is benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium.

Molecular Properties

Compound Namebenzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium
PubChem CID174445897
Molecular FormulaC17H21N2S+
Molecular Weight285.44 g/mol
Exact Mass285.14
IUPAC Namebenzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium
SMILESCc1ccccc1C=[N+](C)C.NC(=S)c1ccccc1
InChIInChI=1S/C10H14N.C7H7NS/c1-9-6-4-5-7-10(9)8-11(2)3;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H2,8,9)/q+1;
InChIKeyCSOSMEJHZHUYKU-UHFFFAOYSA-N
XLogP3.01
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium?
The IUPAC name of benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium (CID 174445897) is benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium.
What is the SMILES notation for benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium?
The canonical SMILES for benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium is Cc1ccccc1C=[N+](C)C.NC(=S)c1ccccc1.
What is the InChIKey of benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium?
The InChIKey is CSOSMEJHZHUYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N.C7H7NS/c1-9-6-4-5-7-10(9)8-11(2)3;8-7(9)6-4-2-1-3-5-6/h4-8H,1-3H3;1-5H,(H2,8,9)/q+1;.
What are the key properties of benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium?
benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium has a molecular weight of 285.44 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioamide;dimethyl-[(2-methylphenyl)methylidene]azanium is sourced from PubChem (CID 174445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).